[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone

C25H37F3N4O3 — CID 54585107

IUPAC[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ccnc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIInChI=1S/C25H37F3N4O3/c1-17(2)24(7-4-18(15-24)30-20-6-13-35-16-21(20)34-3)23(33)32-11-9-31(10-12-32)19-5-8-29-22(14-19)25(26,27)28/h5,8,14,17-18,20-21,30H,4,6-7,9-13,15-16H2,1-3H3/t18-,20+,21-,24+/m1/s1
InChIKeyOPXCVQLQSGYEGM-QUFILJBYSA-N
MW498.59 g/mol
LogP3.34
Rot. Bonds6

About [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone

[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone (PubChem CID 54585107) has the molecular formula C25H37F3N4O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone
PubChem CID54585107
Molecular FormulaC25H37F3N4O3
Molecular Weight498.59 g/mol
Exact Mass498.28
IUPAC Name[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ccnc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIInChI=1S/C25H37F3N4O3/c1-17(2)24(7-4-18(15-24)30-20-6-13-35-16-21(20)34-3)23(33)32-11-9-31(10-12-32)19-5-8-29-22(14-19)25(26,27)28/h5,8,14,17-18,20-21,30H,4,6-7,9-13,15-16H2,1-3H3/t18-,20+,21-,24+/m1/s1
InChIKeyOPXCVQLQSGYEGM-QUFILJBYSA-N
XLogP3.34
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone (CID 54585107) is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone is CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ccnc(C(F)(F)F)c3)CC2)(C(C)C)C1.
What is the InChIKey of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is OPXCVQLQSGYEGM-QUFILJBYSA-N. The full InChI is InChI=1S/C25H37F3N4O3/c1-17(2)24(7-4-18(15-24)30-20-6-13-35-16-21(20)34-3)23(33)32-11-9-31(10-12-32)19-5-8-29-22(14-19)25(26,27)28/h5,8,14,17-18,20-21,30H,4,6-7,9-13,15-16H2,1-3H3/t18-,20+,21-,24+/m1/s1.
What are the key properties of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone?
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 498.59 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 54585107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).